N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C27H32FN5O3 — CID 166871993

IUPACN-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)CC3)cc2F)ccc(=O)n1C
InChIInChI=1S/C27H32FN5O3/c1-16-5-7-18(8-6-16)25(31-26(35)23-13-14-29-33(23)4)27(36)30-19-9-10-21(22(28)15-19)20-11-12-24(34)32(3)17(20)2/h9-16,18,25H,5-8H2,1-4H3,(H,30,36)(H,31,35)/t16?,18?,25-/m0/s1
InChIKeyMKIMDHZJXKVPJS-YKLWYRCFSA-N
MW493.58 g/mol
LogP3.80
Rot. Bonds6

About N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 166871993) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID166871993
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC NameN-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)CC3)cc2F)ccc(=O)n1C
InChIInChI=1S/C27H32FN5O3/c1-16-5-7-18(8-6-16)25(31-26(35)23-13-14-29-33(23)4)27(36)30-19-9-10-21(22(28)15-19)20-11-12-24(34)32(3)17(20)2/h9-16,18,25H,5-8H2,1-4H3,(H,30,36)(H,31,35)/t16?,18?,25-/m0/s1
InChIKeyMKIMDHZJXKVPJS-YKLWYRCFSA-N
XLogP3.80
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 166871993) is N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)CC3)cc2F)ccc(=O)n1C.
What is the InChIKey of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is MKIMDHZJXKVPJS-YKLWYRCFSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-16-5-7-18(8-6-16)25(31-26(35)23-13-14-29-33(23)4)27(36)30-19-9-10-21(22(28)15-19)20-11-12-24(34)32(3)17(20)2/h9-16,18,25H,5-8H2,1-4H3,(H,30,36)(H,31,35)/t16?,18?,25-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166871993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).